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Compile Data Set for Download or QSAR

Found 21 hits of kd for drug = Afirmelle   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Binding affinity to human full length estrogen receptor alpha by Scatchard plot analysis


J Med Chem 56: 3346-66 (2013)


Article DOI: 10.1021/jm400157e
BindingDB Entry DOI: 10.7270/Q2MK6F7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity to human full-length ERalpha receptor


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERalpha receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor alpha


Bioorg Med Chem 17: 3528-35 (2009)


Article DOI: 10.1016/j.bmc.2009.04.016
BindingDB Entry DOI: 10.7270/Q22R3RP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Institute of Radiological and Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor alpha


Bioorg Med Chem 17: 3479-88 (2009)


Article DOI: 10.1016/j.bmc.2009.02.064
BindingDB Entry DOI: 10.7270/Q2T43T0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha


J Med Chem 49: 5001-12 (2006)


Article DOI: 10.1021/jm060560u
BindingDB Entry DOI: 10.7270/Q2ZG6RVQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERbeta receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Institute of Radiological and Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor beta


Bioorg Med Chem 17: 3479-88 (2009)


Article DOI: 10.1016/j.bmc.2009.02.064
BindingDB Entry DOI: 10.7270/Q2T43T0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor beta


Bioorg Med Chem 17: 3528-35 (2009)


Article DOI: 10.1016/j.bmc.2009.04.016
BindingDB Entry DOI: 10.7270/Q22R3RP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERbeta


J Med Chem 49: 5001-12 (2006)


Article DOI: 10.1021/jm060560u
BindingDB Entry DOI: 10.7270/Q2ZG6RVQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Binding affinity to human full length estrogen receptor beta by Scatchard plot analysis


J Med Chem 56: 3346-66 (2013)


Article DOI: 10.1021/jm400157e
BindingDB Entry DOI: 10.7270/Q2MK6F7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity to human full-length ERbeta receptor


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sex hormone-binding globulin


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin


J Med Chem 51: 2047-56 (2008)


Article DOI: 10.1021/jm7011485
BindingDB Entry DOI: 10.7270/Q2RX9DC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 3n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)


Article DOI: 10.1016/j.bmc.2013.11.024
BindingDB Entry DOI: 10.7270/Q2FF3WBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 3.5n/an/an/an/an/a



Wuhan University

Curated by ChEMBL


Assay Description
Binding affinity to purified human ERalpha LBD assessed as dissociation constant incubated for 2 hrs by fluorescence tracer based competitive fluorom...


Eur J Med Chem 172: 48-61 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.058
BindingDB Entry DOI: 10.7270/Q2RJ4NSN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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antibodypedia
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n/an/an/a 4.10n/an/an/an/an/a



Wuhan University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as dissociation constant incubated for 2 hrs by fluorescence tracer based competitive fluorometr...


Eur J Med Chem 172: 48-61 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.058
BindingDB Entry DOI: 10.7270/Q2RJ4NSN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence in presence of 3',5'-phosphoadenosine


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 2.30E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Uncharacterized PhzA/B-like protein PA3332


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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D3R
n/an/an/a 1.90E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair